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NCID-ZINC05845082

 MMsINC code: MMs02506490
Type: Ionized
Formula: C23H17N2O4-
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C23H18N2O4/c26-21(17-11-5-2-6-12-17)25-20(15-16-9-3-1-4-10-16)22(27)24-19-14-8-7-13-18(19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/p-1/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.399 g/mol  logS: -6.09656  SlogP: 2.4597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07463  Sterimol/B1: 2.84348  Sterimol/B2: 3.12079  Sterimol/B3: 3.80919
  Sterimol/B4: 10.4966  Sterimol/L: 16.358 
 
 Surface and Volume Properties
  Accessible surface: 639.093  Positive charged surface: 323.489  Negative charged surface: 315.604  Volume: 366.25
  Hydrophobic surface: 524.381  Hydrophilic surface: 114.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02506489
NCID-ZINC05845082